CID 162394261

C20H16N4NaO6S — CID 162394261

IUPAC—
SMILESO=C(O)c1ccccc1/N=N/C(=NNc1cc(S(=O)(=O)O)ccc1O)c1ccccc1.[Na]
InChIInChI=1S/C20H16N4O6S.Na/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27;/h1-12,22,25H,(H,26,27)(H,28,29,30);/b23-21+,24-19?;
InChIKeyRYOOQCIEXNTVNH-JKALZEJKSA-N
MW463.43 g/mol
LogP3.51
Rot. Bonds6

About CID 162394261

CID 162394261 (PubChem CID 162394261) has the molecular formula C20H16N4NaO6S and a molecular weight of 463.43 g/mol.

Molecular Properties

Compound NameCID 162394261
PubChem CID162394261
Molecular FormulaC20H16N4NaO6S
Molecular Weight463.43 g/mol
Exact Mass463.07
IUPAC Name—
SMILESO=C(O)c1ccccc1/N=N/C(=NNc1cc(S(=O)(=O)O)ccc1O)c1ccccc1.[Na]
InChIInChI=1S/C20H16N4O6S.Na/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27;/h1-12,22,25H,(H,26,27)(H,28,29,30);/b23-21+,24-19?;
InChIKeyRYOOQCIEXNTVNH-JKALZEJKSA-N
XLogP3.51
TPSA161.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 135430241
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
CID 148964233
2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
CID 137207526
[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane
CID 169424989
2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
CID 135984627
[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
CID 159638679
2-[[(E)-C-[4-(2-chloroethylsulfonyl)phenyl]-N-[2-hydroxy-5-sulfo-3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoylamino]anilino]carbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 154734692
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid
CID 6069703
copper;ethane;formaldehyde;bis(N-(2-formylphenyl)imino-N'-(2-hydroxyanilino)benzenecarboximidamide);N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
CID 172965773
2-[(2E)-2-[[(2-carboxyphenyl)diazenyl]-quinolin-4-ylmethylidene]hydrazinyl]benzoic acid
CID 5358953
2-[2-[[[3-[[4-(cyanoamino)-6-[N-[2-(2-sulfooxyethylsulfonyl)ethyl]anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]hydrazinyl]-4-(trihydroxy-λ4-sulfanyl)benzoic acid
CID 158837833

Frequently Asked Questions

What is the IUPAC name of CID 162394261?
The IUPAC name of CID 162394261 (CID 162394261) is not available.
What is the SMILES notation for CID 162394261?
The canonical SMILES for CID 162394261 is O=C(O)c1ccccc1/N=N/C(=NNc1cc(S(=O)(=O)O)ccc1O)c1ccccc1.[Na].
What is the InChIKey of CID 162394261?
The InChIKey is RYOOQCIEXNTVNH-JKALZEJKSA-N. The full InChI is InChI=1S/C20H16N4O6S.Na/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27;/h1-12,22,25H,(H,26,27)(H,28,29,30);/b23-21+,24-19?;.
What are the key properties of CID 162394261?
CID 162394261 has a molecular weight of 463.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162394261 is sourced from PubChem (CID 162394261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).